2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate

C17H22Br2O4 — CID 167629285

IUPAC2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate
SMILESCC(C)(Br)C(=O)c1ccccc1.CCOC(=O)C(=O)C(C)(C)Br
InChIInChI=1S/C10H11BrO.C7H11BrO3/c1-10(2,11)9(12)8-6-4-3-5-7-8;1-4-11-6(10)5(9)7(2,3)8/h3-7H,1-2H3;4H2,1-3H3
InChIKeyNOCSZUUDTOVXTN-UHFFFAOYSA-N
MW450.17 g/mol
LogP4.33
Rot. Bonds5

About 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate

2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate (PubChem CID 167629285) has the molecular formula C17H22Br2O4 and a molecular weight of 450.17 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Name2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate
PubChem CID167629285
Molecular FormulaC17H22Br2O4
Molecular Weight450.17 g/mol
Exact Mass447.99
IUPAC Name2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate
SMILESCC(C)(Br)C(=O)c1ccccc1.CCOC(=O)C(=O)C(C)(C)Br
InChIInChI=1S/C10H11BrO.C7H11BrO3/c1-10(2,11)9(12)8-6-4-3-5-7-8;1-4-11-6(10)5(9)7(2,3)8/h3-7H,1-2H3;4H2,1-3H3
InChIKeyNOCSZUUDTOVXTN-UHFFFAOYSA-N
XLogP4.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.17
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate
CID 72543001
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl (E)-2-bromo-3-chloro-3-phenylprop-2-enoate
CID 100992356
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate?
The IUPAC name of 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate (CID 167629285) is 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate.
What is the SMILES notation for 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate?
The canonical SMILES for 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate is CC(C)(Br)C(=O)c1ccccc1.CCOC(=O)C(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate?
The InChIKey is NOCSZUUDTOVXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO.C7H11BrO3/c1-10(2,11)9(12)8-6-4-3-5-7-8;1-4-11-6(10)5(9)7(2,3)8/h3-7H,1-2H3;4H2,1-3H3.
What are the key properties of 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate?
2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate has a molecular weight of 450.17 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate is sourced from PubChem (CID 167629285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).